94206
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
4
5
5
6
6
6
7
7
7
8
8
8
9
22
9
5
20
21
5
6
7
10
9
11
8
12
13
14
15
16
17
18
19
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
5
7
6
10
2
1
5
3
9
4
11
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
1.7404
2.5396
0.2194
-0.7916
0.1789
-2.2732
-0.3606
-2.8589
1.606
-0.7323
-0.0838
-2.4091
-2.8743
0.6706
-0.4623
-0.9952
-2.3903
-3.9317
-2.724
0.4868
-0.7081
2.6596
-1.2161
0.4629
1.7387
-0.5481
0.4688
-0.1036
-0.8867
0.1453
-0.0611
-1.4832
0.6677
0.7957
-0.8876
-1.2484
-0.0307
-1.6857
1.008
0.3495
-0.7289
1.5898
2.1589
-1.5572
-1.0497
0.2481
0.3626
0.2841
-0.368
0.2669
1.7199
-1.1167
-0.3472
-0.2899
-1.4118
0.8792
0.7459
1.7699
2.3943
2.1205
-1.5988
-1.0403
-1.7611
1.3336
0.381
-1.0196
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00016FFE00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
8.5516
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.579
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
14128692 85 16629956754419779909
21040471 1 17022621991856932779
21922407 69 16056338140826807226
23552333 60 17346598547610813022
24536 1 18117871912626839916
29004967 10 18272097114209348114
5084963 1 17822296846304674635
528862 383 14044016434974334315
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
168.5
3.43
1.3
1.14
0.85
0.71
0.1
-1.04
-0.52
0.46
0
-0.48
-0.24
0.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
311.165
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
106.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
4
6
13
12
7
10
8
11
2
15
5
3
9
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
5 0.33
9 0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
1 8 hydrophobe
3 1 2 9 anion
9
2
2
0
0
0
0
0
1
1